Information card for entry 2008588

Structure parameters

• Chemical name: 9-hydroxy-8-iodo-4-methyl-7,8,9,10-tetrahydro-7,8-benzocoumarin
• Formula: C14 H13 I O3
• Calculated formula: C14 H13 I O3
• SMILES: I[C@@H]1Cc2ccc3c(cc(=O)oc3c2C[C@H]1O)C.I[C@H]1Cc2ccc3c(cc(=O)oc3c2C[C@@H]1O)C
• Title of publication: 9-Hydroxy-8-iodo-4-methyl-7,8,9,10-tetrahydrobenzo[<i>h</i>]coumarin
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Kamaraj Sriraghavan; Vayalakkavoor T.Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 946 - 948
• a: 5.4931 ± 0.0001 Å
• b: 22.2521 ± 0.0003 Å
• c: 11.035 ± 0.0002 Å
• α: 90°
• β: 104.23 ± 0.001°
• γ: 90°
• Cell volume: 1307.45 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No